REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3q0f_1_A DATA FIRST_RESID 362 DATA SEQUENCE QIIGTVPGVE VGDEFQYRME LNLLGIHRPS QSGIDYMKDD GGELVATSIV DATA SEQUENCE SSGGYNDVLD NSDVLIYTGQ GGNXXXXXXX EPPKDQQLVT GNLALKNSIN DATA SEQUENCE KKNPVRVIRG IKXXXXXXXX XXKNYVYDGL YLVEEYWEET GSHGKLVFKF DATA SEQUENCE KLRRIPGQPE LPW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 362 Q HA 0.000 nan 4.340 nan 0.000 0.214 362 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 362 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 362 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 363 I N 3.313 123.848 120.570 -0.058 0.000 2.676 363 I HA 0.562 4.733 4.170 0.001 0.000 0.309 363 I C 0.235 176.333 176.117 -0.032 0.000 0.990 363 I CA -1.101 60.175 61.300 -0.041 0.000 1.168 363 I CB 1.472 39.448 38.000 -0.041 0.000 1.343 363 I HN 0.511 nan 8.210 nan 0.000 0.482 364 I N 3.049 123.609 120.570 -0.017 0.000 2.412 364 I HA 0.550 4.721 4.170 0.001 0.000 0.296 364 I C 0.742 176.864 176.117 0.009 0.000 0.987 364 I CA -0.060 61.237 61.300 -0.004 0.000 1.180 364 I CB 1.355 39.355 38.000 -0.001 0.000 1.340 364 I HN 0.916 nan 8.210 nan 0.000 0.455 365 G N 4.641 113.457 108.800 0.026 0.000 2.512 365 G HA2 -0.210 3.751 3.960 0.001 0.000 0.240 365 G HA3 -0.210 3.751 3.960 0.001 0.000 0.240 365 G C -0.096 174.836 174.900 0.053 0.000 1.246 365 G CA -0.503 44.626 45.100 0.049 0.000 0.919 365 G HN 0.562 nan 8.290 nan 0.000 0.577 366 T N 0.310 114.900 114.554 0.060 0.000 2.946 366 T HA 0.402 4.753 4.350 0.001 0.000 0.311 366 T C 0.395 175.090 174.700 -0.008 0.000 1.063 366 T CA 0.527 62.658 62.100 0.052 0.000 1.139 366 T CB 1.204 70.108 68.868 0.061 0.000 0.994 366 T HN 1.102 nan 8.240 nan 0.000 0.547 367 V N 6.331 126.210 119.914 -0.059 0.000 2.409 367 V HA 0.298 4.418 4.120 0.001 0.000 0.291 367 V C -2.113 173.945 176.094 -0.060 0.000 1.020 367 V CA -2.167 60.086 62.300 -0.079 0.000 0.848 367 V CB 1.461 33.203 31.823 -0.135 0.000 0.990 367 V HN 0.722 nan 8.190 nan 0.000 0.430 368 P HA 0.070 nan 4.420 nan 0.000 0.259 368 P C 0.971 178.262 177.300 -0.015 0.000 1.163 368 P CA 1.632 64.722 63.100 -0.017 0.000 0.760 368 P CB 0.218 31.909 31.700 -0.016 0.000 0.762 369 G N 1.641 110.441 108.800 0.000 0.000 2.148 369 G HA2 -0.208 3.753 3.960 0.001 0.000 0.254 369 G HA3 -0.208 3.753 3.960 0.001 0.000 0.254 369 G C -0.036 174.875 174.900 0.019 0.000 0.981 369 G CA -0.066 45.041 45.100 0.012 0.000 0.670 369 G HN 0.536 nan 8.290 nan 0.000 0.528 370 V N 1.455 121.368 119.914 -0.002 0.000 2.326 370 V HA 0.514 4.635 4.120 0.001 0.000 0.281 370 V C -0.192 175.933 176.094 0.052 0.000 1.015 370 V CA -1.189 61.109 62.300 -0.004 0.000 0.823 370 V CB 1.566 33.300 31.823 -0.149 0.000 1.009 370 V HN 0.283 nan 8.190 nan 0.000 0.436 371 E N 2.713 122.994 120.200 0.136 0.000 2.248 371 E HA 0.426 4.776 4.350 0.001 0.000 0.272 371 E C -0.184 176.631 176.600 0.358 0.000 1.008 371 E CA -0.815 55.704 56.400 0.199 0.000 0.856 371 E CB 2.277 32.046 29.700 0.115 0.000 1.120 371 E HN 0.325 nan 8.360 nan 0.000 0.397 372 V N 1.713 121.820 119.914 0.322 0.000 2.644 372 V HA 0.168 4.289 4.120 0.001 0.000 0.305 372 V C 1.515 177.689 176.094 0.132 0.000 1.053 372 V CA 2.057 64.465 62.300 0.180 0.000 1.186 372 V CB 0.128 31.964 31.823 0.021 0.000 0.895 372 V HN 1.018 nan 8.190 nan 0.000 0.490 373 G N 3.829 112.700 108.800 0.119 0.000 2.194 373 G HA2 -0.182 3.779 3.960 0.001 0.000 0.236 373 G HA3 -0.182 3.779 3.960 0.001 0.000 0.236 373 G C -0.051 174.881 174.900 0.053 0.000 0.987 373 G CA -0.004 45.141 45.100 0.075 0.000 0.635 373 G HN 0.676 nan 8.290 nan 0.000 0.520 374 D N 1.735 122.192 120.400 0.094 0.000 2.443 374 D HA 0.464 5.105 4.640 0.001 0.000 0.239 374 D C 0.759 176.877 176.300 -0.304 0.000 1.136 374 D CA 0.629 54.576 54.000 -0.089 0.000 0.879 374 D CB 0.704 41.496 40.800 -0.012 0.000 1.195 374 D HN 0.605 nan 8.370 nan 0.000 0.443 375 E N 0.755 120.575 120.200 -0.633 0.000 2.281 375 E HA 0.670 5.021 4.350 0.001 0.000 0.262 375 E C -0.749 175.211 176.600 -1.067 0.000 0.933 375 E CA -0.767 55.291 56.400 -0.570 0.000 0.809 375 E CB 1.634 31.190 29.700 -0.240 0.000 1.242 375 E HN 0.246 nan 8.360 nan 0.000 0.418 376 F N -0.220 119.774 119.950 0.073 0.000 2.668 376 F HA 0.208 4.736 4.527 0.001 0.000 0.309 376 F C 0.898 176.735 175.800 0.062 0.000 1.117 376 F CA -0.742 57.305 58.000 0.078 0.000 0.951 376 F CB 1.673 40.740 39.000 0.111 0.000 1.323 376 F HN 0.369 nan 8.300 nan 0.000 0.451 377 Q N 0.098 119.983 119.800 0.141 0.000 2.373 377 Q HA 0.202 4.543 4.340 0.001 0.000 0.210 377 Q C -1.145 174.651 176.000 -0.339 0.000 0.913 377 Q CA 0.808 56.467 55.803 -0.240 0.000 0.911 377 Q CB 0.584 29.029 28.738 -0.488 0.000 1.040 377 Q HN 0.638 nan 8.270 nan 0.000 0.521 378 Y N -1.011 119.478 120.300 0.316 0.000 2.492 378 Y HA 0.378 4.929 4.550 0.001 0.000 0.346 378 Y C 0.455 176.355 175.900 0.000 0.000 0.997 378 Y CA -1.182 57.041 58.100 0.205 0.000 1.025 378 Y CB 1.211 39.737 38.460 0.110 0.000 1.263 378 Y HN -0.173 nan 8.280 nan 0.000 0.454 379 R N 1.049 121.593 120.500 0.073 0.000 2.200 379 R HA -0.083 4.258 4.340 0.001 0.000 0.234 379 R C 1.207 177.445 176.300 -0.102 0.000 1.127 379 R CA 1.164 57.145 56.100 -0.199 0.000 0.989 379 R CB 0.006 30.229 30.300 -0.129 0.000 0.869 379 R HN 0.705 nan 8.270 nan 0.000 0.459 380 M N -0.250 119.350 119.600 0.000 0.000 2.388 380 M HA 0.011 4.492 4.480 0.001 0.000 0.265 380 M C 1.646 177.927 176.300 -0.031 0.000 1.088 380 M CA 0.891 56.175 55.300 -0.028 0.000 1.134 380 M CB -0.463 32.123 32.600 -0.023 0.000 1.384 380 M HN 0.068 nan 8.290 nan 0.000 0.447 381 E N 0.822 121.035 120.200 0.021 0.000 2.097 381 E HA -0.176 4.175 4.350 0.001 0.000 0.196 381 E C 2.055 178.545 176.600 -0.182 0.000 1.000 381 E CA 1.147 57.550 56.400 0.005 0.000 0.804 381 E CB -0.227 29.568 29.700 0.158 0.000 0.740 381 E HN 0.447 nan 8.360 nan 0.000 0.454 382 L N 1.128 122.160 121.223 -0.317 0.000 2.131 382 L HA -0.184 4.157 4.340 0.001 0.000 0.210 382 L C 2.467 179.198 176.870 -0.232 0.000 1.092 382 L CA 0.699 55.291 54.840 -0.413 0.000 0.759 382 L CB -0.643 41.182 42.059 -0.389 0.000 0.903 382 L HN 0.220 nan 8.230 nan 0.000 0.435 383 N N 0.934 119.538 118.700 -0.160 0.000 2.106 383 N HA -0.161 4.579 4.740 0.001 0.000 0.188 383 N C 1.824 177.268 175.510 -0.110 0.000 1.029 383 N CA 1.286 54.259 53.050 -0.128 0.000 0.848 383 N CB -0.029 38.394 38.487 -0.106 0.000 1.007 383 N HN 0.115 nan 8.380 nan 0.000 0.423 384 L N 1.154 122.324 121.223 -0.088 0.000 2.187 384 L HA -0.016 4.325 4.340 0.001 0.000 0.213 384 L C 1.986 178.818 176.870 -0.063 0.000 1.100 384 L CA 1.025 55.829 54.840 -0.060 0.000 0.765 384 L CB -0.733 41.309 42.059 -0.028 0.000 0.904 384 L HN 0.275 nan 8.230 nan 0.000 0.437 385 L N -1.796 119.370 121.223 -0.095 0.000 2.616 385 L HA 0.271 4.612 4.340 0.001 0.000 0.229 385 L C 1.403 178.206 176.870 -0.111 0.000 1.110 385 L CA 0.516 55.302 54.840 -0.090 0.000 0.884 385 L CB -0.182 41.818 42.059 -0.098 0.000 1.115 385 L HN 0.409 nan 8.230 nan 0.000 0.481 386 G N 0.680 109.406 108.800 -0.123 0.000 2.143 386 G HA2 -0.290 3.671 3.960 0.001 0.000 0.248 386 G HA3 -0.290 3.671 3.960 0.001 0.000 0.248 386 G C 0.731 175.550 174.900 -0.134 0.000 0.991 386 G CA 0.553 45.581 45.100 -0.120 0.000 0.689 386 G HN 0.372 nan 8.290 nan 0.000 0.522 387 I N -1.130 119.340 120.570 -0.166 0.000 2.333 387 I HA 0.141 4.312 4.170 0.001 0.000 0.246 387 I C 1.161 177.244 176.117 -0.056 0.000 1.106 387 I CA 0.949 62.150 61.300 -0.166 0.000 1.411 387 I CB 0.082 37.917 38.000 -0.275 0.000 1.082 387 I HN 0.349 nan 8.210 nan 0.000 0.420 388 H N 0.448 119.394 119.070 -0.207 0.000 3.128 388 H HA 0.335 4.892 4.556 0.001 0.000 0.336 388 H C 0.111 175.331 175.328 -0.180 0.000 1.026 388 H CA -0.465 55.472 56.048 -0.185 0.000 1.376 388 H CB 1.534 31.176 29.762 -0.199 0.000 1.882 388 H HN -0.011 nan 8.280 nan 0.000 0.479 389 R N 2.466 122.704 120.500 -0.437 0.000 2.066 389 R HA 0.095 4.435 4.340 0.001 0.000 0.224 389 R C -1.710 174.423 176.300 -0.279 0.000 1.122 389 R CA -0.079 55.838 56.100 -0.305 0.000 0.974 389 R CB -0.845 29.285 30.300 -0.283 0.000 0.871 389 R HN 0.365 nan 8.270 nan 0.000 0.435 390 P HA -0.006 nan 4.420 nan 0.000 0.269 390 P C 0.141 177.386 177.300 -0.092 0.000 1.215 390 P CA 0.518 63.492 63.100 -0.210 0.000 0.780 390 P CB 1.030 32.606 31.700 -0.206 0.000 0.898 391 S N 0.704 116.367 115.700 -0.061 0.000 2.470 391 S HA -0.043 4.427 4.470 0.001 0.000 0.225 391 S C 1.123 175.722 174.600 -0.002 0.000 1.006 391 S CA 0.655 58.836 58.200 -0.032 0.000 0.934 391 S CB -0.306 62.873 63.200 -0.034 0.000 0.778 391 S HN 0.505 nan 8.310 nan 0.000 0.517 392 Q N 0.136 119.941 119.800 0.008 0.000 2.506 392 Q HA 0.294 4.635 4.340 0.001 0.000 0.239 392 Q C 0.245 176.266 176.000 0.035 0.000 0.782 392 Q CA 0.030 55.849 55.803 0.027 0.000 0.972 392 Q CB 0.293 29.046 28.738 0.026 0.000 1.304 392 Q HN 0.405 nan 8.270 nan 0.000 0.534 393 S N 0.581 116.299 115.700 0.029 0.000 2.575 393 S HA 0.064 4.535 4.470 0.001 0.000 0.295 393 S C 1.226 175.894 174.600 0.113 0.000 1.267 393 S CA 0.442 58.662 58.200 0.034 0.000 1.074 393 S CB 0.830 64.041 63.200 0.018 0.000 0.829 393 S HN 0.458 nan 8.310 nan 0.000 0.497 394 G N 4.657 113.485 108.800 0.047 0.000 2.484 394 G HA2 0.095 4.056 3.960 0.001 0.000 0.218 394 G HA3 0.095 4.056 3.960 0.001 0.000 0.218 394 G C 0.414 175.431 174.900 0.194 0.000 1.130 394 G CA 0.275 45.428 45.100 0.089 0.000 0.784 394 G HN 0.721 nan 8.290 nan 0.000 0.543 395 I N 0.579 121.258 120.570 0.181 0.000 2.377 395 I HA 0.359 4.530 4.170 0.001 0.000 0.293 395 I C -1.288 174.917 176.117 0.147 0.000 0.987 395 I CA -0.884 60.516 61.300 0.166 0.000 1.185 395 I CB 2.078 40.130 38.000 0.087 0.000 1.341 395 I HN -0.161 nan 8.210 nan 0.000 0.455 396 D N 5.578 126.034 120.400 0.094 0.000 2.498 396 D HA 0.555 5.196 4.640 0.001 0.000 0.247 396 D C -1.314 174.972 176.300 -0.024 0.000 1.070 396 D CA -0.097 53.804 54.000 -0.165 0.000 0.842 396 D CB 1.480 41.976 40.800 -0.506 0.000 1.361 396 D HN 0.401 nan 8.370 nan 0.000 0.484 397 Y N 0.591 120.809 120.300 -0.138 0.000 2.728 397 Y HA 0.693 5.244 4.550 0.002 0.000 0.330 397 Y C -0.715 175.126 175.900 -0.098 0.000 1.234 397 Y CA -1.215 56.819 58.100 -0.111 0.000 1.070 397 Y CB 0.934 39.329 38.460 -0.108 0.000 1.300 397 Y HN 0.419 nan 8.280 nan 0.000 0.467 398 M N -0.145 119.542 119.600 0.145 0.000 3.213 398 M HA 0.664 5.145 4.480 0.001 0.000 0.278 398 M C -2.203 174.163 176.300 0.111 0.000 1.332 398 M CA -1.070 54.260 55.300 0.050 0.000 0.810 398 M CB 2.588 35.175 32.600 -0.022 0.000 1.676 398 M HN 0.577 nan 8.290 nan 0.000 0.463 399 K N 1.490 121.919 120.400 0.048 0.000 2.185 399 K HA 0.407 4.728 4.320 0.001 0.000 0.269 399 K C -1.342 175.265 176.600 0.011 0.000 0.987 399 K CA -0.656 55.651 56.287 0.034 0.000 0.865 399 K CB 1.411 33.925 32.500 0.024 0.000 1.090 399 K HN 0.704 nan 8.250 nan 0.000 0.450 400 D N -0.092 120.312 120.400 0.006 0.000 2.354 400 D HA 0.122 4.762 4.640 0.001 0.000 0.247 400 D C -0.326 175.973 176.300 -0.002 0.000 1.138 400 D CA -0.570 53.430 54.000 -0.000 0.000 0.958 400 D CB 0.665 41.463 40.800 -0.003 0.000 1.144 400 D HN 0.527 nan 8.370 nan 0.000 0.458 401 D N -0.225 120.173 120.400 -0.003 0.000 2.393 401 D HA 0.515 5.156 4.640 0.001 0.000 0.232 401 D C 0.272 176.570 176.300 -0.003 0.000 1.192 401 D CA -0.381 53.617 54.000 -0.004 0.000 0.882 401 D CB 0.381 nan 40.800 nan 0.000 1.038 401 D HN 0.769 nan 8.370 nan 0.000 0.499 402 G N 0.283 109.081 108.800 -0.003 0.000 2.107 402 G HA2 0.692 4.653 3.960 0.001 0.000 0.297 402 G HA3 0.692 4.653 3.960 0.001 0.000 0.297 402 G C -0.240 174.658 174.900 -0.003 0.000 1.543 402 G CA 0.248 45.346 45.100 -0.003 0.000 1.115 402 G HN 1.342 nan 8.290 nan 0.000 0.550 403 G N 1.741 110.538 108.800 -0.004 0.000 1.932 403 G HA2 0.535 4.496 3.960 0.001 0.000 0.260 403 G HA3 0.535 4.496 3.960 0.001 0.000 0.260 403 G C -0.508 174.389 174.900 -0.006 0.000 1.708 403 G CA -0.226 44.871 45.100 -0.005 0.000 0.912 403 G HN 0.803 nan 8.290 nan 0.000 0.710 404 E N 1.886 122.078 120.200 -0.012 0.000 2.518 404 E HA 0.747 5.098 4.350 0.001 0.000 0.248 404 E C -0.100 176.486 176.600 -0.023 0.000 1.028 404 E CA -1.183 55.203 56.400 -0.022 0.000 0.922 404 E CB 1.348 31.027 29.700 -0.035 0.000 1.299 404 E HN 0.369 nan 8.360 nan 0.000 0.457 405 L N 1.306 122.496 121.223 -0.054 0.000 2.380 405 L HA 0.351 4.692 4.340 0.001 0.000 0.273 405 L C -0.161 176.667 176.870 -0.070 0.000 1.138 405 L CA -0.814 53.987 54.840 -0.065 0.000 0.832 405 L CB 0.816 42.741 42.059 -0.222 0.000 1.124 405 L HN 0.406 nan 8.230 nan 0.000 0.454 406 V N 0.390 120.298 119.914 -0.010 0.000 2.709 406 V HA 0.837 4.958 4.120 0.001 0.000 0.308 406 V C 0.070 176.177 176.094 0.021 0.000 1.062 406 V CA -0.893 61.393 62.300 -0.025 0.000 0.901 406 V CB 1.516 33.330 31.823 -0.014 0.000 1.003 406 V HN 0.828 nan 8.190 nan 0.000 0.425 407 A N 3.262 126.064 122.820 -0.030 0.000 2.445 407 A HA 0.634 4.954 4.320 0.001 0.000 0.242 407 A C 1.130 178.711 177.584 -0.004 0.000 1.075 407 A CA 0.438 52.469 52.037 -0.009 0.000 0.777 407 A CB 0.532 19.467 19.000 -0.108 0.000 1.013 407 A HN 1.834 nan 8.150 nan 0.000 0.493 408 T N -2.362 112.194 114.554 0.002 0.000 2.966 408 T HA 0.405 4.756 4.350 0.001 0.000 0.254 408 T C 0.239 174.945 174.700 0.009 0.000 0.961 408 T CA 0.625 62.722 62.100 -0.005 0.000 0.915 408 T CB -0.339 68.513 68.868 -0.026 0.000 1.186 408 T HN 1.548 nan 8.240 nan 0.000 0.505 409 S N 1.329 117.042 115.700 0.022 0.000 2.558 409 S HA 0.689 5.160 4.470 0.001 0.000 0.277 409 S C -1.155 173.458 174.600 0.021 0.000 1.143 409 S CA -1.264 56.973 58.200 0.062 0.000 0.865 409 S CB 1.495 64.821 63.200 0.210 0.000 1.102 409 S HN 0.779 nan 8.310 nan 0.000 0.454 410 I N -1.392 119.068 120.570 -0.184 0.000 2.934 410 I HA 0.931 5.102 4.170 0.001 0.000 0.306 410 I C -1.536 174.322 176.117 -0.431 0.000 1.110 410 I CA -1.439 59.646 61.300 -0.359 0.000 1.019 410 I CB 2.078 39.601 38.000 -0.795 0.000 1.227 410 I HN 0.464 nan 8.210 nan 0.000 0.434 411 V N 2.704 122.399 119.914 -0.365 0.000 2.409 411 V HA 0.358 4.479 4.120 0.001 0.000 0.291 411 V C -0.016 176.116 176.094 0.064 0.000 1.020 411 V CA -0.373 61.786 62.300 -0.235 0.000 0.848 411 V CB 1.522 33.138 31.823 -0.344 0.000 0.990 411 V HN 0.809 nan 8.190 nan 0.000 0.430 412 S N 3.315 119.073 115.700 0.096 0.000 2.532 412 S HA 0.506 4.977 4.470 0.001 0.000 0.318 412 S C 0.503 175.180 174.600 0.128 0.000 1.083 412 S CA -0.451 57.864 58.200 0.191 0.000 1.131 412 S CB 0.583 63.890 63.200 0.178 0.000 0.973 412 S HN 0.838 nan 8.310 nan 0.000 0.468 413 S N 3.471 119.246 115.700 0.125 0.000 3.757 413 S HA 0.744 5.215 4.470 0.001 0.000 0.190 413 S C 0.840 175.480 174.600 0.068 0.000 0.948 413 S CA -0.332 57.928 58.200 0.101 0.000 1.592 413 S CB -0.570 62.710 63.200 0.133 0.000 0.656 413 S HN 0.770 nan 8.310 nan 0.000 0.640 414 G N -1.923 106.916 108.800 0.064 0.000 3.108 414 G HA2 0.561 4.522 3.960 0.001 0.000 0.268 414 G HA3 0.561 4.522 3.960 0.001 0.000 0.268 414 G C 0.460 175.417 174.900 0.094 0.000 1.361 414 G CA -0.115 45.022 45.100 0.063 0.000 1.047 414 G HN 1.307 nan 8.290 nan 0.000 0.540 415 G N -1.226 107.628 108.800 0.089 0.000 4.024 415 G HA2 -0.236 3.725 3.960 0.001 0.000 0.206 415 G HA3 -0.236 3.725 3.960 0.001 0.000 0.206 415 G C 0.228 175.194 174.900 0.111 0.000 1.608 415 G CA 0.052 45.219 45.100 0.113 0.000 1.221 415 G HN 0.794 nan 8.290 nan 0.000 0.623 416 Y N 3.618 123.889 120.300 -0.049 0.000 2.697 416 Y HA 0.368 4.919 4.550 0.002 0.000 0.349 416 Y C 1.487 177.342 175.900 -0.076 0.000 1.120 416 Y CA 0.534 58.586 58.100 -0.082 0.000 1.468 416 Y CB -0.063 38.304 38.460 -0.154 0.000 1.182 416 Y HN 0.689 nan 8.280 nan 0.000 0.525 417 N N 3.766 122.477 118.700 0.018 0.000 2.349 417 N HA -0.002 4.739 4.740 0.001 0.000 0.296 417 N C -0.592 174.938 175.510 0.032 0.000 1.304 417 N CA 0.159 53.222 53.050 0.022 0.000 1.051 417 N CB -0.549 37.943 38.487 0.007 0.000 1.466 417 N HN 0.552 nan 8.380 nan 0.000 0.487 418 D N -1.044 119.378 120.400 0.037 0.000 2.350 418 D HA 0.485 5.126 4.640 0.001 0.000 0.238 418 D C -0.767 175.577 176.300 0.073 0.000 0.989 418 D CA -0.891 53.135 54.000 0.042 0.000 0.921 418 D CB 1.195 41.991 40.800 -0.007 0.000 1.297 418 D HN 0.124 nan 8.370 nan 0.000 0.490 419 V N 1.131 121.104 119.914 0.099 0.000 2.318 419 V HA 0.233 4.354 4.120 0.001 0.000 0.271 419 V C -0.445 175.715 176.094 0.110 0.000 1.030 419 V CA -0.728 61.635 62.300 0.105 0.000 0.844 419 V CB 0.235 32.133 31.823 0.125 0.000 1.015 419 V HN 0.407 nan 8.190 nan 0.000 0.460 420 L N 2.930 124.208 121.223 0.091 0.000 2.556 420 L HA 0.594 4.935 4.340 0.001 0.000 0.243 420 L C 0.199 177.116 176.870 0.080 0.000 1.331 420 L CA -0.741 54.152 54.840 0.087 0.000 0.927 420 L CB -0.132 41.972 42.059 0.074 0.000 1.219 420 L HN 0.508 nan 8.230 nan 0.000 0.490 421 D N 0.466 120.917 120.400 0.086 0.000 2.182 421 D HA 0.016 4.657 4.640 0.001 0.000 0.284 421 D C 0.079 176.426 176.300 0.079 0.000 1.152 421 D CA -0.056 53.990 54.000 0.076 0.000 1.032 421 D CB 0.162 41.006 40.800 0.074 0.000 1.140 421 D HN 0.344 nan 8.370 nan 0.000 0.505 422 N N -1.589 117.155 118.700 0.073 0.000 2.321 422 N HA 0.206 4.947 4.740 0.001 0.000 0.242 422 N C -0.627 174.925 175.510 0.069 0.000 1.141 422 N CA -0.346 52.747 53.050 0.071 0.000 0.864 422 N CB 0.459 38.984 38.487 0.062 0.000 1.100 422 N HN 0.380 nan 8.380 nan 0.000 0.510 423 S N -0.565 115.184 115.700 0.081 0.000 2.776 423 S HA 0.223 4.694 4.470 0.001 0.000 0.306 423 S C 0.568 175.221 174.600 0.089 0.000 1.114 423 S CA -0.755 57.490 58.200 0.075 0.000 0.973 423 S CB 0.855 64.101 63.200 0.076 0.000 1.250 423 S HN 0.164 nan 8.310 nan 0.000 0.549 424 D N -0.449 119.990 120.400 0.066 0.000 2.340 424 D HA 0.091 4.732 4.640 0.001 0.000 0.220 424 D C 0.165 176.538 176.300 0.123 0.000 1.039 424 D CA 0.072 54.096 54.000 0.040 0.000 0.866 424 D CB -0.332 40.455 40.800 -0.020 0.000 0.913 424 D HN 0.222 nan 8.370 nan 0.000 0.523 425 V N 1.178 121.185 119.914 0.156 0.000 2.513 425 V HA 0.425 4.546 4.120 0.001 0.000 0.299 425 V C -0.611 175.611 176.094 0.213 0.000 1.035 425 V CA -1.048 61.370 62.300 0.197 0.000 0.889 425 V CB 1.861 33.776 31.823 0.153 0.000 0.988 425 V HN 0.142 nan 8.190 nan 0.000 0.440 426 L N 6.332 127.692 121.223 0.228 0.000 2.409 426 L HA 0.652 4.993 4.340 0.001 0.000 0.272 426 L C -0.984 175.997 176.870 0.186 0.000 0.980 426 L CA -0.150 54.790 54.840 0.167 0.000 0.826 426 L CB 1.684 43.779 42.059 0.059 0.000 1.268 426 L HN 0.421 nan 8.230 nan 0.000 0.407 427 I N 5.279 125.964 120.570 0.191 0.000 2.304 427 I HA 0.246 4.417 4.170 0.001 0.000 0.291 427 I C -0.859 175.385 176.117 0.212 0.000 1.018 427 I CA -0.331 61.090 61.300 0.201 0.000 1.260 427 I CB 0.695 38.817 38.000 0.203 0.000 1.390 427 I HN 0.662 nan 8.210 nan 0.000 0.475 428 Y N 5.312 125.664 120.300 0.086 0.000 2.352 428 Y HA 0.388 4.939 4.550 0.002 0.000 0.339 428 Y C 0.376 176.382 175.900 0.176 0.000 0.992 428 Y CA -0.422 57.740 58.100 0.103 0.000 1.100 428 Y CB 1.495 39.996 38.460 0.068 0.000 1.192 428 Y HN 0.560 nan 8.280 nan 0.000 0.458 429 T N 4.946 119.367 114.554 -0.222 0.000 2.869 429 T HA 0.413 4.764 4.350 0.001 0.000 0.295 429 T C 0.550 175.283 174.700 0.055 0.000 0.987 429 T CA -0.114 61.969 62.100 -0.028 0.000 1.109 429 T CB 0.855 69.750 68.868 0.045 0.000 0.932 429 T HN 0.930 nan 8.240 nan 0.000 0.518 430 G N 1.847 110.862 108.800 0.358 0.000 2.634 430 G HA2 0.407 4.368 3.960 0.001 0.000 0.255 430 G HA3 0.407 4.368 3.960 0.001 0.000 0.255 430 G C -0.140 174.983 174.900 0.372 0.000 1.205 430 G CA -0.727 44.651 45.100 0.463 0.000 0.884 430 G HN 0.795 nan 8.290 nan 0.000 0.549 431 Q N -0.640 119.335 119.800 0.292 0.000 2.214 431 Q HA 0.661 5.002 4.340 0.001 0.000 0.251 431 Q C 0.070 176.261 176.000 0.319 0.000 0.936 431 Q CA -0.294 55.712 55.803 0.338 0.000 0.894 431 Q CB 1.750 30.542 28.738 0.090 0.000 1.252 431 Q HN 1.540 nan 8.270 nan 0.000 0.448 432 G N -0.742 108.245 108.800 0.312 0.000 2.381 432 G HA2 0.228 4.189 3.960 0.001 0.000 0.672 432 G HA3 0.228 4.189 3.960 0.001 0.000 0.672 432 G C 0.447 175.376 174.900 0.049 0.000 1.324 432 G CA -0.070 45.124 45.100 0.156 0.000 0.975 432 G HN 1.426 nan 8.290 nan 0.000 0.593 433 G N -0.514 108.291 108.800 0.007 0.000 2.249 433 G HA2 -0.083 3.878 3.960 0.001 0.000 0.273 433 G HA3 -0.083 3.878 3.960 0.001 0.000 0.273 433 G C 0.797 175.619 174.900 -0.130 0.000 0.995 433 G CA 1.839 46.903 45.100 -0.060 0.000 0.671 433 G HN 2.615 nan 8.290 nan 0.000 0.539 443 P HA 0.351 nan 4.420 nan 0.000 0.262 443 P C -2.381 174.887 177.300 -0.052 0.000 1.199 443 P CA -0.562 62.518 63.100 -0.034 0.000 0.763 443 P CB -0.024 31.664 31.700 -0.020 0.000 0.790 444 P HA 0.206 nan 4.420 nan 0.000 0.271 444 P C -0.519 176.733 177.300 -0.080 0.000 1.218 444 P CA -0.122 62.901 63.100 -0.129 0.000 0.780 444 P CB 0.634 32.210 31.700 -0.206 0.000 0.901 445 K N -0.184 120.165 120.400 -0.085 0.000 2.555 445 K HA 0.462 4.783 4.320 0.001 0.000 0.279 445 K C -1.327 175.244 176.600 -0.049 0.000 0.986 445 K CA -1.135 55.126 56.287 -0.044 0.000 0.880 445 K CB 0.844 33.330 32.500 -0.023 0.000 1.474 445 K HN 0.075 nan 8.250 nan 0.000 0.433 446 D N 2.152 122.533 120.400 -0.032 0.000 2.472 446 D HA -0.004 4.637 4.640 0.001 0.000 0.237 446 D C -0.165 176.112 176.300 -0.038 0.000 1.141 446 D CA 0.420 54.388 54.000 -0.053 0.000 0.875 446 D CB 0.613 41.391 40.800 -0.036 0.000 1.192 446 D HN 0.304 nan 8.370 nan 0.000 0.450 447 Q N 1.144 120.888 119.800 -0.093 0.000 2.417 447 Q HA 0.173 4.514 4.340 0.001 0.000 0.241 447 Q C -0.066 176.054 176.000 0.201 0.000 1.008 447 Q CA -0.314 55.509 55.803 0.032 0.000 0.901 447 Q CB 0.814 29.552 28.738 -0.002 0.000 1.259 447 Q HN 0.287 nan 8.270 nan 0.000 0.489 448 Q N 1.266 121.267 119.800 0.334 0.000 2.365 448 Q HA 0.262 4.602 4.340 0.001 0.000 0.269 448 Q C -0.890 175.282 176.000 0.286 0.000 1.061 448 Q CA -0.874 55.114 55.803 0.307 0.000 0.816 448 Q CB 1.532 30.357 28.738 0.145 0.000 1.325 448 Q HN 0.420 nan 8.270 nan 0.000 0.446 449 L N 3.544 124.862 121.223 0.158 0.000 2.436 449 L HA 0.117 4.458 4.340 0.001 0.000 0.244 449 L C -0.404 176.409 176.870 -0.095 0.000 1.396 449 L CA 0.228 54.994 54.840 -0.124 0.000 1.217 449 L CB -0.835 41.136 42.059 -0.147 0.000 1.420 449 L HN 0.431 nan 8.230 nan 0.000 0.434 450 V N -0.450 119.418 119.914 -0.076 0.000 3.130 450 V HA 0.888 5.009 4.120 0.001 0.000 0.310 450 V C 0.551 176.549 176.094 -0.161 0.000 1.158 450 V CA -0.057 62.185 62.300 -0.096 0.000 1.029 450 V CB 1.299 33.104 31.823 -0.031 0.000 1.057 450 V HN 0.638 nan 8.190 nan 0.000 0.436 451 T N 0.080 114.497 114.554 -0.228 0.000 13.928 451 T HA -0.311 4.039 4.350 0.001 0.000 0.416 451 T C 1.675 175.985 174.700 -0.651 0.000 1.443 451 T CA 2.187 64.052 62.100 -0.391 0.000 2.321 451 T CB -2.258 66.561 68.868 -0.082 0.000 2.747 451 T HN 2.551 nan 8.240 nan 0.000 0.336 452 G N 2.001 110.566 108.800 -0.392 0.000 2.553 452 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 452 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 452 G C 1.437 176.153 174.900 -0.306 0.000 1.195 452 G CA 1.686 46.627 45.100 -0.265 0.000 0.779 452 G HN 0.948 nan 8.290 nan 0.000 0.577 453 N N 0.391 118.972 118.700 -0.200 0.000 2.037 453 N HA -0.147 4.594 4.740 0.001 0.000 0.196 453 N C 2.030 177.345 175.510 -0.324 0.000 1.034 453 N CA 1.408 54.339 53.050 -0.197 0.000 0.861 453 N CB -0.768 37.686 38.487 -0.055 0.000 1.039 453 N HN 0.300 nan 8.380 nan 0.000 0.427 454 L N 0.933 121.964 121.223 -0.320 0.000 2.017 454 L HA -0.050 4.290 4.340 0.001 0.000 0.208 454 L C 2.111 178.783 176.870 -0.330 0.000 1.073 454 L CA 1.851 56.499 54.840 -0.320 0.000 0.745 454 L CB -1.181 40.717 42.059 -0.268 0.000 0.894 454 L HN 0.187 nan 8.230 nan 0.000 0.432 455 A N -0.330 122.247 122.820 -0.405 0.000 1.884 455 A HA -0.264 4.057 4.320 0.001 0.000 0.219 455 A C 2.349 179.764 177.584 -0.281 0.000 1.197 455 A CA 2.428 54.256 52.037 -0.348 0.000 0.637 455 A CB -1.123 17.621 19.000 -0.427 0.000 0.827 455 A HN 0.529 nan 8.150 nan 0.000 0.450 456 L N -0.714 120.275 121.223 -0.390 0.000 1.989 456 L HA -0.253 4.088 4.340 0.001 0.000 0.211 456 L C 2.714 179.414 176.870 -0.284 0.000 1.071 456 L CA 2.180 56.743 54.840 -0.461 0.000 0.749 456 L CB -0.438 40.996 42.059 -1.041 0.000 0.890 456 L HN 0.605 nan 8.230 nan 0.000 0.431 457 K N 0.180 120.425 120.400 -0.259 0.000 2.044 457 K HA -0.235 4.086 4.320 0.001 0.000 0.210 457 K C 1.777 178.308 176.600 -0.116 0.000 1.049 457 K CA 2.017 58.190 56.287 -0.191 0.000 0.927 457 K CB -0.107 32.128 32.500 -0.441 0.000 0.713 457 K HN 0.277 nan 8.250 nan 0.000 0.443 458 N N 0.391 119.008 118.700 -0.138 0.000 2.364 458 N HA -0.083 4.658 4.740 0.001 0.000 0.183 458 N C 1.504 176.983 175.510 -0.051 0.000 1.022 458 N CA 1.019 54.019 53.050 -0.084 0.000 0.883 458 N CB -0.146 38.284 38.487 -0.095 0.000 0.965 458 N HN 0.162 nan 8.380 nan 0.000 0.438 459 S N 0.606 116.268 115.700 -0.063 0.000 2.481 459 S HA 0.155 4.625 4.470 0.001 0.000 0.231 459 S C 1.915 176.519 174.600 0.007 0.000 0.996 459 S CA 0.022 58.202 58.200 -0.033 0.000 0.942 459 S CB 0.085 63.252 63.200 -0.056 0.000 0.768 459 S HN 0.259 nan 8.310 nan 0.000 0.520 460 I N 2.278 122.866 120.570 0.029 0.000 2.113 460 I HA -0.242 3.929 4.170 0.001 0.000 0.238 460 I C 2.135 178.287 176.117 0.059 0.000 1.070 460 I CA 1.163 62.508 61.300 0.075 0.000 1.332 460 I CB -0.407 37.669 38.000 0.128 0.000 1.044 460 I HN 0.323 nan 8.210 nan 0.000 0.402 461 N N 0.714 119.442 118.700 0.046 0.000 2.216 461 N HA -0.188 4.553 4.740 0.001 0.000 0.183 461 N C 1.829 177.354 175.510 0.025 0.000 1.017 461 N CA 0.949 54.021 53.050 0.038 0.000 0.861 461 N CB -0.180 38.327 38.487 0.033 0.000 0.986 461 N HN 0.213 nan 8.380 nan 0.000 0.428 462 K N 1.626 122.035 120.400 0.015 0.000 2.280 462 K HA -0.045 4.276 4.320 0.001 0.000 0.202 462 K C 0.148 176.757 176.600 0.016 0.000 1.047 462 K CA 0.678 56.971 56.287 0.010 0.000 0.942 462 K CB 0.054 32.554 32.500 0.000 0.000 0.739 462 K HN 0.032 nan 8.250 nan 0.000 0.457 463 K N 1.157 121.571 120.400 0.023 0.000 3.069 463 K HA -0.201 4.119 4.320 0.001 0.000 0.267 463 K C -0.781 175.833 176.600 0.024 0.000 1.082 463 K CA 0.789 57.093 56.287 0.029 0.000 0.782 463 K CB -2.154 30.363 32.500 0.029 0.000 1.230 463 K HN 0.572 nan 8.250 nan 0.000 0.488 464 N N 0.632 119.343 118.700 0.018 0.000 2.530 464 N HA 0.270 5.011 4.740 0.001 0.000 0.277 464 N C -2.730 172.795 175.510 0.025 0.000 1.168 464 N CA -1.519 51.542 53.050 0.017 0.000 0.979 464 N CB 0.808 39.300 38.487 0.009 0.000 1.141 464 N HN -0.250 nan 8.380 nan 0.000 0.459 465 P HA 0.074 nan 4.420 nan 0.000 0.268 465 P C -0.686 176.644 177.300 0.050 0.000 1.205 465 P CA -0.191 62.939 63.100 0.049 0.000 0.771 465 P CB 0.699 32.429 31.700 0.050 0.000 0.858 466 V N 4.627 124.583 119.914 0.070 0.000 2.540 466 V HA 0.349 4.469 4.120 0.001 0.000 0.302 466 V C 0.542 176.690 176.094 0.091 0.000 1.035 466 V CA -0.778 61.549 62.300 0.045 0.000 0.873 466 V CB 1.770 33.584 31.823 -0.015 0.000 0.992 466 V HN 0.451 nan 8.190 nan 0.000 0.428 467 R N 2.386 122.944 120.500 0.096 0.000 2.543 467 R HA 0.605 4.945 4.340 0.001 0.000 0.277 467 R C -0.978 175.360 176.300 0.063 0.000 1.074 467 R CA -0.267 55.949 56.100 0.194 0.000 1.076 467 R CB 1.298 31.737 30.300 0.232 0.000 0.993 467 R HN 0.487 nan 8.270 nan 0.000 0.459 468 V N 4.927 124.875 119.914 0.057 0.000 2.531 468 V HA 0.373 4.494 4.120 0.001 0.000 0.301 468 V C -0.711 175.361 176.094 -0.037 0.000 1.034 468 V CA -0.717 61.499 62.300 -0.139 0.000 0.865 468 V CB 1.869 33.434 31.823 -0.430 0.000 0.995 468 V HN 0.513 nan 8.190 nan 0.000 0.424 469 I N 5.346 125.880 120.570 -0.060 0.000 2.433 469 I HA 0.579 4.750 4.170 0.001 0.000 0.292 469 I C 0.161 176.304 176.117 0.044 0.000 1.001 469 I CA -0.319 61.004 61.300 0.040 0.000 1.119 469 I CB 1.841 39.835 38.000 -0.010 0.000 1.289 469 I HN 0.459 nan 8.210 nan 0.000 0.438 470 R N 3.641 124.203 120.500 0.102 0.000 2.514 470 R HA 0.701 5.042 4.340 0.001 0.000 0.301 470 R C 0.124 176.505 176.300 0.134 0.000 0.962 470 R CA -0.923 55.232 56.100 0.091 0.000 0.882 470 R CB 1.580 31.907 30.300 0.043 0.000 1.143 470 R HN 0.803 nan 8.270 nan 0.000 0.452 471 G N 2.431 111.285 108.800 0.090 0.000 2.572 471 G HA2 0.508 4.468 3.960 0.001 0.000 0.261 471 G HA3 0.508 4.468 3.960 0.001 0.000 0.261 471 G C 0.022 174.844 174.900 -0.131 0.000 1.197 471 G CA -0.557 44.477 45.100 -0.110 0.000 0.870 471 G HN 0.658 nan 8.290 nan 0.000 0.548 472 I N -4.197 116.239 120.570 -0.223 0.000 3.006 472 I HA 0.844 5.015 4.170 0.001 0.000 0.306 472 I C 0.234 176.236 176.117 -0.191 0.000 1.250 472 I CA -1.435 59.758 61.300 -0.179 0.000 0.996 472 I CB 1.283 39.174 38.000 -0.182 0.000 1.261 472 I HN 0.765 nan 8.210 nan 0.000 0.442 485 N N -0.094 118.463 118.700 -0.238 0.000 2.171 485 N HA 0.292 5.033 4.740 0.001 0.000 0.212 485 N C -0.895 174.195 175.510 -0.700 0.000 1.184 485 N CA -0.016 52.743 53.050 -0.485 0.000 0.888 485 N CB 0.613 38.702 38.487 -0.664 0.000 1.038 485 N HN 0.638 nan 8.380 nan 0.000 0.517 486 Y N -0.058 120.268 120.300 0.042 0.000 2.457 486 Y HA 0.535 5.085 4.550 0.001 0.000 0.343 486 Y C -0.642 175.369 175.900 0.187 0.000 0.994 486 Y CA -1.335 56.834 58.100 0.116 0.000 1.031 486 Y CB 1.503 40.059 38.460 0.160 0.000 1.246 486 Y HN -0.335 nan 8.280 nan 0.000 0.449 487 V N 1.877 121.968 119.914 0.295 0.000 2.604 487 V HA 0.306 4.427 4.120 0.001 0.000 0.305 487 V C -1.030 175.260 176.094 0.326 0.000 1.043 487 V CA -1.284 61.168 62.300 0.253 0.000 0.888 487 V CB 1.634 33.521 31.823 0.106 0.000 0.995 487 V HN 0.649 nan 8.190 nan 0.000 0.429 488 Y N 2.785 123.246 120.300 0.268 0.000 2.436 488 Y HA 0.343 4.894 4.550 0.001 0.000 0.336 488 Y C 0.757 176.741 175.900 0.140 0.000 1.049 488 Y CA -0.456 57.764 58.100 0.201 0.000 1.294 488 Y CB 1.091 39.697 38.460 0.244 0.000 1.179 488 Y HN 0.825 nan 8.280 nan 0.000 0.520 489 D N 3.793 123.974 120.400 -0.366 0.000 2.402 489 D HA 0.293 4.934 4.640 0.001 0.000 0.216 489 D C 0.766 176.845 176.300 -0.369 0.000 1.128 489 D CA 1.050 54.901 54.000 -0.249 0.000 0.833 489 D CB -0.122 40.670 40.800 -0.013 0.000 0.971 489 D HN 0.997 nan 8.370 nan 0.000 0.503 490 G N -0.007 108.146 108.800 -1.077 0.000 2.545 490 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 490 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 490 G C -0.815 174.021 174.900 -0.106 0.000 1.314 490 G CA -0.305 44.432 45.100 -0.604 0.000 0.906 490 G HN 0.220 nan 8.290 nan 0.000 0.563 491 L N -0.145 121.092 121.223 0.023 0.000 2.325 491 L HA 0.776 5.116 4.340 0.001 0.000 0.278 491 L C -0.290 176.631 176.870 0.084 0.000 1.023 491 L CA -0.871 54.049 54.840 0.133 0.000 0.811 491 L CB 1.690 43.804 42.059 0.093 0.000 1.249 491 L HN 0.624 nan 8.230 nan 0.000 0.431 492 Y N 1.821 122.110 120.300 -0.018 0.000 2.633 492 Y HA 0.664 5.215 4.550 0.001 0.000 0.339 492 Y C -0.362 175.536 175.900 -0.004 0.000 1.045 492 Y CA -0.961 57.131 58.100 -0.013 0.000 1.098 492 Y CB 2.287 40.731 38.460 -0.026 0.000 1.296 492 Y HN 0.284 nan 8.280 nan 0.000 0.494 493 L N 1.692 123.013 121.223 0.163 0.000 2.354 493 L HA 0.560 4.901 4.340 0.001 0.000 0.269 493 L C -1.085 175.862 176.870 0.128 0.000 1.005 493 L CA -1.345 53.560 54.840 0.109 0.000 0.819 493 L CB 1.956 44.058 42.059 0.072 0.000 1.311 493 L HN 0.271 nan 8.230 nan 0.000 0.423 494 V N 2.129 122.102 119.914 0.098 0.000 2.387 494 V HA 0.083 4.203 4.120 0.001 0.000 0.260 494 V C 0.927 177.111 176.094 0.150 0.000 1.054 494 V CA -0.054 62.321 62.300 0.125 0.000 0.967 494 V CB 0.574 32.449 31.823 0.087 0.000 1.036 494 V HN 0.822 nan 8.190 nan 0.000 0.481 495 E N 3.727 124.034 120.200 0.178 0.000 2.122 495 E HA 0.021 4.372 4.350 0.001 0.000 0.190 495 E C 0.586 177.307 176.600 0.202 0.000 0.977 495 E CA 0.804 57.305 56.400 0.168 0.000 0.820 495 E CB 0.550 30.346 29.700 0.160 0.000 0.770 495 E HN 0.963 nan 8.360 nan 0.000 0.462 496 E N -1.239 119.123 120.200 0.269 0.000 2.427 496 E HA 0.303 4.653 4.350 0.001 0.000 0.279 496 E C -1.378 175.457 176.600 0.392 0.000 1.120 496 E CA -0.972 55.618 56.400 0.317 0.000 0.869 496 E CB 0.782 30.645 29.700 0.272 0.000 1.393 496 E HN 0.058 nan 8.360 nan 0.000 0.443 497 Y N -1.181 119.215 120.300 0.159 0.000 2.644 497 Y HA 0.865 5.416 4.550 0.001 0.000 0.338 497 Y C -1.750 174.232 175.900 0.137 0.000 1.119 497 Y CA -1.056 56.986 58.100 -0.096 0.000 1.060 497 Y CB 1.488 39.728 38.460 -0.367 0.000 1.294 497 Y HN 0.968 nan 8.280 nan 0.000 0.472 498 W N 0.761 121.875 121.300 -0.310 0.000 2.937 498 W HA 0.662 5.322 4.660 0.001 0.000 0.360 498 W C -2.287 174.199 176.519 -0.055 0.000 1.215 498 W CA -1.070 56.083 57.345 -0.320 0.000 1.183 498 W CB 0.754 30.098 29.460 -0.193 0.000 1.458 498 W HN 0.861 nan 8.180 nan 0.000 0.574 499 E N 0.786 121.118 120.200 0.221 0.000 2.244 499 E HA 0.709 5.059 4.350 0.001 0.000 0.266 499 E C -0.971 175.732 176.600 0.171 0.000 0.914 499 E CA -0.911 55.540 56.400 0.086 0.000 0.794 499 E CB 3.123 32.840 29.700 0.028 0.000 1.210 499 E HN 0.555 nan 8.360 nan 0.000 0.414 500 E N 0.417 120.639 120.200 0.038 0.000 2.378 500 E HA 0.442 4.793 4.350 0.001 0.000 0.265 500 E C -1.167 175.432 176.600 -0.002 0.000 0.932 500 E CA -1.147 55.300 56.400 0.079 0.000 0.795 500 E CB 2.542 32.307 29.700 0.108 0.000 1.296 500 E HN 0.466 nan 8.360 nan 0.000 0.438 501 T N 0.805 115.357 114.554 -0.002 0.000 2.906 501 T HA 0.375 4.726 4.350 0.001 0.000 0.302 501 T C 0.077 174.716 174.700 -0.101 0.000 1.002 501 T CA -0.730 61.346 62.100 -0.039 0.000 0.988 501 T CB 1.273 70.115 68.868 -0.044 0.000 0.972 501 T HN 0.602 nan 8.240 nan 0.000 0.447 502 G N 1.442 110.149 108.800 -0.156 0.000 2.647 502 G HA2 0.277 4.238 3.960 0.001 0.000 0.271 502 G HA3 0.277 4.238 3.960 0.001 0.000 0.271 502 G C 1.375 175.836 174.900 -0.732 0.000 1.300 502 G CA 0.073 44.858 45.100 -0.526 0.000 0.997 502 G HN 0.726 nan 8.290 nan 0.000 0.533 503 S N -0.929 114.324 115.700 -0.746 0.000 2.387 503 S HA -0.165 4.306 4.470 0.001 0.000 0.226 503 S C 1.974 176.370 174.600 -0.340 0.000 1.026 503 S CA 1.621 59.588 58.200 -0.389 0.000 0.972 503 S CB -0.744 62.337 63.200 -0.198 0.000 0.814 503 S HN 0.784 nan 8.310 nan 0.000 0.477 504 H N 1.199 120.251 119.070 -0.029 0.000 2.496 504 H HA 0.044 4.601 4.556 0.001 0.000 0.296 504 H C 1.896 177.206 175.328 -0.029 0.000 1.107 504 H CA 0.968 56.998 56.048 -0.030 0.000 1.263 504 H CB -1.039 28.701 29.762 -0.037 0.000 1.369 504 H HN 0.709 nan 8.280 nan 0.000 0.541 505 G N 0.481 109.236 108.800 -0.075 0.000 2.179 505 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 505 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 505 G C 0.149 175.085 174.900 0.060 0.000 0.990 505 G CA 0.081 45.173 45.100 -0.013 0.000 0.646 505 G HN 0.333 nan 8.290 nan 0.000 0.517 506 K N -0.167 120.375 120.400 0.238 0.000 2.106 506 K HA 0.713 5.033 4.320 0.001 0.000 0.246 506 K C -0.053 176.586 176.600 0.066 0.000 0.987 506 K CA -1.064 55.303 56.287 0.132 0.000 0.904 506 K CB 1.813 34.358 32.500 0.076 0.000 1.071 506 K HN 0.159 nan 8.250 nan 0.000 0.453 507 L N 1.217 122.410 121.223 -0.051 0.000 2.349 507 L HA 0.236 4.576 4.340 0.001 0.000 0.275 507 L C -0.879 175.837 176.870 -0.257 0.000 1.115 507 L CA -0.153 54.588 54.840 -0.165 0.000 0.820 507 L CB 1.179 43.093 42.059 -0.241 0.000 1.135 507 L HN 0.248 nan 8.230 nan 0.000 0.445 508 V N 4.598 124.340 119.914 -0.285 0.000 2.638 508 V HA 0.423 4.544 4.120 0.001 0.000 0.306 508 V C -0.525 175.343 176.094 -0.378 0.000 1.052 508 V CA -0.721 61.410 62.300 -0.282 0.000 0.885 508 V CB 1.604 33.368 31.823 -0.097 0.000 0.999 508 V HN 0.423 nan 8.190 nan 0.000 0.424 509 F N 3.234 123.142 119.950 -0.070 0.000 2.375 509 F HA 0.645 5.172 4.527 0.001 0.000 0.333 509 F C 0.604 176.143 175.800 -0.436 0.000 1.104 509 F CA -0.518 57.329 58.000 -0.254 0.000 1.149 509 F CB 0.973 39.850 39.000 -0.204 0.000 1.190 509 F HN 0.186 nan 8.300 nan 0.000 0.533 510 K N 2.863 122.855 120.400 -0.681 0.000 2.443 510 K HA 0.473 4.793 4.320 0.001 0.000 0.252 510 K C -1.609 174.331 176.600 -1.101 0.000 0.933 510 K CA -0.596 55.169 56.287 -0.870 0.000 0.792 510 K CB 2.239 33.935 32.500 -1.340 0.000 1.185 510 K HN 0.403 nan 8.250 nan 0.000 0.425 511 F N 1.291 121.093 119.950 -0.247 0.000 2.467 511 F HA 0.369 4.897 4.527 0.002 0.000 0.336 511 F C 0.658 176.458 175.800 0.000 0.000 1.123 511 F CA -0.852 57.106 58.000 -0.069 0.000 0.964 511 F CB 1.857 40.886 39.000 0.049 0.000 1.136 511 F HN 0.178 nan 8.300 nan 0.000 0.447 512 K N 4.468 125.010 120.400 0.237 0.000 2.267 512 K HA 0.593 4.914 4.320 0.001 0.000 0.282 512 K C -1.539 175.216 176.600 0.258 0.000 1.078 512 K CA -0.423 56.037 56.287 0.288 0.000 0.903 512 K CB 0.486 33.225 32.500 0.399 0.000 1.111 512 K HN 0.591 nan 8.250 nan 0.000 0.475 513 L N 3.819 125.182 121.223 0.233 0.000 2.334 513 L HA 0.529 4.870 4.340 0.001 0.000 0.276 513 L C -0.132 176.930 176.870 0.319 0.000 1.014 513 L CA -0.475 54.508 54.840 0.238 0.000 0.815 513 L CB 1.753 43.904 42.059 0.154 0.000 1.268 513 L HN 0.556 nan 8.230 nan 0.000 0.428 514 R N 1.850 122.520 120.500 0.283 0.000 2.599 514 R HA 0.480 4.821 4.340 0.001 0.000 0.295 514 R C -0.539 175.732 176.300 -0.049 0.000 0.963 514 R CA -0.884 55.317 56.100 0.169 0.000 0.883 514 R CB 1.323 31.676 30.300 0.089 0.000 1.171 514 R HN 0.592 nan 8.270 nan 0.000 0.450 515 R N 4.395 124.639 120.500 -0.427 0.000 2.449 515 R HA 0.107 4.448 4.340 0.001 0.000 0.296 515 R C -0.181 175.886 176.300 -0.389 0.000 1.047 515 R CA -0.102 55.434 56.100 -0.940 0.000 1.018 515 R CB 0.314 30.045 30.300 -0.949 0.000 0.962 515 R HN 0.548 nan 8.270 nan 0.000 0.428 516 I N 8.091 128.477 120.570 -0.306 0.000 2.668 516 I HA 0.006 4.177 4.170 0.001 0.000 0.285 516 I C -1.716 174.320 176.117 -0.134 0.000 1.168 516 I CA -1.465 59.747 61.300 -0.147 0.000 1.424 516 I CB 0.565 38.513 38.000 -0.086 0.000 1.377 516 I HN 0.457 nan 8.210 nan 0.000 0.560 517 P HA 0.064 nan 4.420 nan 0.000 0.269 517 P C 0.802 178.072 177.300 -0.050 0.000 1.217 517 P CA 0.396 63.457 63.100 -0.065 0.000 0.783 517 P CB 0.603 32.279 31.700 -0.040 0.000 0.898 518 G N -0.322 108.454 108.800 -0.040 0.000 2.194 518 G HA2 -0.200 3.761 3.960 0.001 0.000 0.236 518 G HA3 -0.200 3.761 3.960 0.001 0.000 0.236 518 G C -0.027 174.859 174.900 -0.024 0.000 0.987 518 G CA -0.300 44.785 45.100 -0.026 0.000 0.635 518 G HN 0.594 nan 8.290 nan 0.000 0.520 519 Q N 0.776 120.553 119.800 -0.039 0.000 2.221 519 Q HA 0.540 4.881 4.340 0.001 0.000 0.242 519 Q C -2.135 173.850 176.000 -0.024 0.000 0.940 519 Q CA -1.813 53.971 55.803 -0.031 0.000 0.896 519 Q CB 0.561 29.265 28.738 -0.056 0.000 1.226 519 Q HN 0.189 nan 8.270 nan 0.000 0.463 520 P HA -0.024 nan 4.420 nan 0.000 0.269 520 P C -0.531 176.765 177.300 -0.008 0.000 1.205 520 P CA 0.301 63.401 63.100 -0.000 0.000 0.780 520 P CB 0.251 31.960 31.700 0.015 0.000 0.858 521 E N 1.523 121.725 120.200 0.004 0.000 2.280 521 E HA 0.403 4.754 4.350 0.001 0.000 0.261 521 E C -0.216 176.399 176.600 0.024 0.000 1.088 521 E CA -0.782 55.624 56.400 0.010 0.000 0.915 521 E CB 0.404 30.113 29.700 0.016 0.000 1.141 521 E HN 0.483 nan 8.360 nan 0.000 0.433 522 L N 1.746 122.992 121.223 0.037 0.000 2.349 522 L HA 0.339 4.680 4.340 0.001 0.000 0.275 522 L C -1.730 175.189 176.870 0.082 0.000 1.115 522 L CA -1.529 53.344 54.840 0.054 0.000 0.820 522 L CB 1.053 43.148 42.059 0.059 0.000 1.135 522 L HN 0.602 nan 8.230 nan 0.000 0.445 523 P HA -0.043 nan 4.420 nan 0.000 0.271 523 P C -0.172 177.275 177.300 0.246 0.000 1.238 523 P CA -0.165 63.011 63.100 0.128 0.000 0.794 523 P CB 0.298 32.064 31.700 0.110 0.000 0.959 524 W N 0.000 121.298 121.300 -0.003 0.000 2.388 524 W HA 0.000 4.660 4.660 0.001 0.000 0.303 524 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 524 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 524 W HN 0.000 nan 8.180 nan 0.000 0.535